(2S)-1-{[2-(4-chlorophenyl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}pyrrolidine-2-carboxamide

• ChemBase ID: 444859
• Molecular Formular: C24H24ClN3O
• Molecular Mass: 405.91986
• Monoisotopic Mass: 405.16079008
• SMILES: n1c(c(CN2[C@H](C(=O)N)CCC2)cc2c1cc1c(c2)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1nc2cc3CCCc3cc2cc1CN1CCC[C@H]1C(=O)N
• InChI: InChI=1S/C24H24ClN3O/c25-20-8-6-15(7-9-20)23-19(14-28-10-2-5-22(28)24(26)29)12-18-11-16-3-1-4-17(16)13-21(18)27-23/h6-9,11-13,22H,1-5,10,14H2,(H2,26,29)/t22-/m0/s1
• InChIKey: MYTTYEWUPUSUMX-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-{[2-(4-chlorophenyl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-1-{[2-(4-chlorophenyl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}pyrrolidine-2-carboxamide
• Synonyms: 1-{[2-(4-chlorophenyl)-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl]methyl}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.728267
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.539834
• LogD (pH = 7.4): 4.304159
• Log P: 5.0058975
• Molar Refractivity: 116.1653 cm^3
• Polarizability: 47.494785 Å^3
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.78
• LOG S: -5.39
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 4